CAS RN: 2552-54-7
3-(Benzyloxy)isoxazole-5-carboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250918 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2552-54-7
- Purity/Analytical Methods: >99.0%
2552-54-7 / 3-phenylmethoxy-1,2-oxazole-5-carboxylic acid
Basic Information
CAS
2552-54-7
Multi CAS
No
Molecular Formula
C11H9NO4
Molecular Weight
219.190000
Exact Mass
219.053158
SMILES
C1=CC=C(C=C1)COC2=NOC(=C2)C(=O)O
InChI
InChI=1S/C11H9NO4/c13-11(14)9-6-10(12-16-9)15-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,13,14)
InChIKey
GNUCOZFGZRKXGK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.24
TPSA
72.56
LogP / Solubility
WLOGP
1.95
MLOGP
1.72
XLogP3
2
Consensus LogP
1.89
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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